| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA325890
Max Phase: Preclinical
Molecular Formula: C22H22N2O2
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2o1
Standard InChI: InChI=1S/C22H22N2O2/c25-22-23-20-9-8-18(16-21(20)26-22)7-4-12-24-13-10-19(11-14-24)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H,23,25)
Standard InChI Key: HKUQSTGIJZJZJV-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate (NMDA) receptor subunit zeta 1 122 Activities
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 346.43 | Molecular Weight (Monoisotopic): 346.1681 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: 7.71 | CX LogP: 4.31 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.93 |
References
| 1. Wright JL, Gregory TF, Kesten SR, Boxer PA, Serpa KA, Meltzer LT, Wise LD, Espitia SA, Konkoy CS, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: synthesis and biological evaluation of 1-(heteroarylalkynyl)-4-benzylpiperidines., 43 (18): [PMID:10978188] [10.1021/jm000023o] |
Source
Source(1):